Materials Data on Si5Rh4 by Materials Project

doi:10.17188/1274696

Title: Materials Data on Si5Rh4 by Materials Project

Abstract

Rh4Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 octahedra that share corners with six equivalent RhSi7 pentagonal bipyramids, corners with six equivalent RhSi6 pentagonal pyramids, edges with six equivalent RhSi6 octahedra, a faceface with one RhSi7 pentagonal bipyramid, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.40–2.52 Å. In the second Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 pentagonal pyramids that share corners with six equivalent RhSi6 octahedra, corners with four equivalent RhSi7 pentagonal bipyramids, edges with four equivalent RhSi7 pentagonal bipyramids, edges with two equivalent RhSi6 pentagonal pyramids, a faceface with one RhSi6 octahedra, and a faceface with one RhSi7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Rh–Si bond distances ranging from 2.34–2.48 Å. In the third Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with six equivalent RhSi6 octahedra, corners with two equivalent RhSi7 pentagonal bipyramids, edges withmore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-568792

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Si5Rh4; Rh-Si

OSTI Identifier:: 1274696

DOI:: 10.17188/1274696

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                    The Materials Project. Materials Data on Si5Rh4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274696.

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                    The Materials Project. Materials Data on Si5Rh4 by Materials Project.  United States.  doi:10.17188/1274696.

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                    The Materials Project. 2020.  
"Materials Data on Si5Rh4 by Materials Project".  United States.  doi:10.17188/1274696.  https://www.osti.gov/servlets/purl/1274696. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274696,

  title        = {Materials Data on Si5Rh4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rh4Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 octahedra that share corners with six equivalent RhSi7 pentagonal bipyramids, corners with six equivalent RhSi6 pentagonal pyramids, edges with six equivalent RhSi6 octahedra, a faceface with one RhSi7 pentagonal bipyramid, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.40–2.52 Å. In the second Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 pentagonal pyramids that share corners with six equivalent RhSi6 octahedra, corners with four equivalent RhSi7 pentagonal bipyramids, edges with four equivalent RhSi7 pentagonal bipyramids, edges with two equivalent RhSi6 pentagonal pyramids, a faceface with one RhSi6 octahedra, and a faceface with one RhSi7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Rh–Si bond distances ranging from 2.34–2.48 Å. In the third Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with six equivalent RhSi6 octahedra, corners with two equivalent RhSi7 pentagonal bipyramids, edges with five RhSi7 pentagonal bipyramids, edges with four equivalent RhSi6 pentagonal pyramids, and a faceface with one RhSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Rh–Si bond distances ranging from 2.32–2.68 Å. In the fourth Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with two equivalent RhSi7 pentagonal bipyramids, corners with four equivalent RhSi6 pentagonal pyramids, edges with nine RhSi7 pentagonal bipyramids, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.43–2.61 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded to four Rh3+ atoms to form a mixture of distorted corner and edge-sharing SiRh4 tetrahedra. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Rh3+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Rh3+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Rh3+ atoms.},

  doi          = {10.17188/1274696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)